Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 1269 | |
|---|---|---|
| Name: | (3S)-3,4-dichlorobut-1-ene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3,4-Dichloro-1-butene | |
| Labels: | ||
| CAS: | 760-23-6 | |
| InChi Code: | InChI=1S/C4H6Cl2/c1-2-4(6)3-5/h2,4H,1,3H2/t4-/m0/s1 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.18 |
experimental value |
| 3.6871 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.279174539 |
experimental value |
| -0.268 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |